N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]-2,3-dihydro-1H-indene-5-sulfonamide

C22H29N2O3S+ — CID 8844550

IUPACN-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]-2,3-dihydro-1H-indene-5-sulfonamide
SMILESCc1ccc([C@@H](C[NH+]2CCOCC2)NS(=O)(=O)c2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C22H28N2O3S/c1-17-5-7-19(8-6-17)22(16-24-11-13-27-14-12-24)23-28(25,26)21-10-9-18-3-2-4-20(18)15-21/h5-10,15,22-23H,2-4,11-14,16H2,1H3/p+1/t22-/m1/s1
InChIKeyIFEQBBMOUVILDM-JOCHJYFZSA-O
MW401.55 g/mol
LogP1.42
Rot. Bonds6

About N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]-2,3-dihydro-1H-indene-5-sulfonamide

N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]-2,3-dihydro-1H-indene-5-sulfonamide (PubChem CID 8844550) has the molecular formula C22H29N2O3S+ and a molecular weight of 401.55 g/mol. Its IUPAC name is N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]-2,3-dihydro-1H-indene-5-sulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]-2,3-dihydro-1H-indene-5-sulfonamide
PubChem CID8844550
Molecular FormulaC22H29N2O3S+
Molecular Weight401.55 g/mol
Exact Mass401.19
IUPAC NameN-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]-2,3-dihydro-1H-indene-5-sulfonamide
SMILESCc1ccc([C@@H](C[NH+]2CCOCC2)NS(=O)(=O)c2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C22H28N2O3S/c1-17-5-7-19(8-6-17)22(16-24-11-13-27-14-12-24)23-28(25,26)21-10-9-18-3-2-4-20(18)15-21/h5-10,15,22-23H,2-4,11-14,16H2,1H3/p+1/t22-/m1/s1
InChIKeyIFEQBBMOUVILDM-JOCHJYFZSA-O
XLogP1.42
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]-2,3-dihydro-1H-indene-5-sulfonamide with MolForge

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Related Compounds

4-fluoro-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]benzenesulfonamide
CID 8844443
4-cyano-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]benzenesulfonamide
CID 8844547
N-[4-[[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]sulfamoyl]phenyl]acetamide
CID 8844418
3,4-dimethyl-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide
CID 8844996
N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide
CID 8844896
N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 16831463
N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 8845219
4-tert-butyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide
CID 8845032
(E)-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]-2-phenylethenesulfonamide
CID 8844490
2-methoxy-5-methyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzenesulfonamide
CID 8845179
N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 110278494
N-(1-chloro-3-methylbutan-2-yl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 79267831

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]-2,3-dihydro-1H-indene-5-sulfonamide?
The IUPAC name of N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]-2,3-dihydro-1H-indene-5-sulfonamide (CID 8844550) is N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]-2,3-dihydro-1H-indene-5-sulfonamide.
What is the SMILES notation for N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]-2,3-dihydro-1H-indene-5-sulfonamide?
The canonical SMILES for N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]-2,3-dihydro-1H-indene-5-sulfonamide is Cc1ccc([C@@H](C[NH+]2CCOCC2)NS(=O)(=O)c2ccc3c(c2)CCC3)cc1.
What is the InChIKey of N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]-2,3-dihydro-1H-indene-5-sulfonamide?
The InChIKey is IFEQBBMOUVILDM-JOCHJYFZSA-O. The full InChI is InChI=1S/C22H28N2O3S/c1-17-5-7-19(8-6-17)22(16-24-11-13-27-14-12-24)23-28(25,26)21-10-9-18-3-2-4-20(18)15-21/h5-10,15,22-23H,2-4,11-14,16H2,1H3/p+1/t22-/m1/s1.
What are the key properties of N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]-2,3-dihydro-1H-indene-5-sulfonamide?
N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]-2,3-dihydro-1H-indene-5-sulfonamide has a molecular weight of 401.55 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]-2,3-dihydro-1H-indene-5-sulfonamide is sourced from PubChem (CID 8844550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).